CID 507527

(4s)-4-(3-cyclopentylpropanoylamino)-5-[[(1s)-1-[[(1r)-2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H48N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC2CCCC2
InChI
InChI=1S/C31H48N4O7S/c1-20(2)18-25(31(41)35-26(19-43)29(39)32-17-16-22-8-11-23(42-3)12-9-22)34-30(40)24(13-15-28(37)38)33-27(36)14-10-21-6-4-5-7-21/h8-9,11-12,20-21,24-26,43H,4-7,10,13-19H2,1-3H3,(H,32,39)(H,33,36)(H,34,40)(H,35,41)(H,37,38)/t24-,25-,26-/m0/s1
InChIKey
MCNOLAKOALIIGU-GSDHBNRESA-N
Compound name
(4S)-4-(3-cyclopentylpropanoylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.32434 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.33162 251.5
[M+Na]+ 643.31356 242.5
[M-H]- 619.31706 252.5
[M+NH4]+ 638.35816 256.9
[M+K]+ 659.28750 242.7
[M+H-H2O]+ 603.32160 242.0
[M+HCOO]- 665.32254 240.1
[M+CH3COO]- 679.33819 271.3
[M+Na-2H]- 641.29901 239.8
[M]+ 620.32379 252.9
[M]- 620.32489 252.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.